Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
ID: ALA1784989
Max Phase: Preclinical
Molecular Formula: C17H26O4
Molecular Weight: 294.39
Molecule Type: Small molecule
Associated Items:
ID: ALA1784989
Max Phase: Preclinical
Molecular Formula: C17H26O4
Molecular Weight: 294.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1c(O)cccc1CCCCCCCCCCO
Standard InChI: InChI=1S/C17H26O4/c18-13-8-6-4-2-1-3-5-7-10-14-11-9-12-15(19)16(14)17(20)21/h9,11-12,18-19H,1-8,10,13H2,(H,20,21)
Standard InChI Key: QANNKHWGISEJDQ-UHFFFAOYSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
---|
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
---|
Molecular Weight: 294.39 | Molecular Weight (Monoisotopic): 294.1831 | AlogP: 3.75 | #Rotatable Bonds: 11 |
Polar Surface Area: 77.76 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
#RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 2.64 | CX Basic pKa: | CX LogP: 5.06 | CX LogD: 1.55 |
Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.54 | Np Likeness Score: 0.74 |
1. Pereira JM, Severino RP, Vieira PC, Fernandes JB, da Silva MF, Zottis A, Andricopulo AD, Oliva G, Corrêa AG.. (2008) Anacardic acid derivatives as inhibitors of glyceraldehyde-3-phosphate dehydrogenase from Trypanosoma cruzi., 16 (19): [PMID:18789702] [10.1016/j.bmc.2008.08.057] |
Source(1):